CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2538_s0 (654)

Formula C₂₅H₃₁NO₁₀

MW 505.52

InChIKey BCYNGTTVQNJTCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.17

logP -0.3567

PSA 158.38

MR 127.31

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.23354

PM7_Total_Energy_ev -6627.039

PM7_Electronic_Energy_ev -61619.78886

PM7_Dipole_Debye 5.57003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 469.24

PM7_COSMO_Volue_cubic_ang 573.6

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.405

PM7_Electronigativity_ev 4.405

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.2700076041179225

OPENEYE_Name (1~{R},15~{S},16~{R},17~{R})-4-hydroxy-5-methoxy-15-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-16-vinyl-14-oxa-10-azatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-2,4,6,12-tetraen-11-one

SMILES c1c2c(cc(c1OC)O)C3CC4C(=COC(C4C=C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)N3CC2

Canonical_SMILES C=C[C@H]1[C@@H](OC=C2[C@@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3

InChI_3D 1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1

AuxInfo 1/0/N:10,24,11,12,14,1,13,2,25,7,3,17,4,16,8,15,5,6,21,19,18,20,9,22,23,26,34,30,32,31,33,27,35,28,29,36/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s8;;d10;s3;;s12;s4s13;s8s13;s11s16;;s18;s18;s19;s17;s20;;s21;s9s14s15;d9;s7s22;s21s23;s5;s18;s19;s20;s25;s6s24;s22s23;s1;s2;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;/rC:-.0106,-1.0132,0;-1.7588,.0143,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.874,.5136,0;;-5.2449,-2.9996,0;-4.3785,-2.5002,0;-3.5117,-3.0056,0;-6.0323,1.2969,0;-6.3724,.3566,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-4.3742,-1.4914,0;-5.2449,-.9818,0;-9.8196,-1.8529,0;-9.8284,-.8529,0;-8.9521,-2.3503,0;-8.9609,-.3452,0;-6.1156,-1.4914,0;-8.0845,-1.8426,0;.8796,1.4921,0;-8.3257,.4271,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.1156,-2.5002,0;-8.0845,-.8374,0;-.8652,1.5136,0;-10.41,-3.5003,0;-11.5494,-1.1703,0;-7.8206,-3.6853,0;-7.6905,1.1995,0;.8705,.4921,0;-7.1001,-1.667,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-6.3544,1.6793,0;-5.54,1.3847,0;-6.8647,.2688,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-4.8085,-1.7392,0;-4.9228,-.5994,0;-10.3126,-1.7695,0;-10.0027,-.3843,0;-9.2719,-2.7346,0;-9.2853,.0353,0;-6.2885,-1.0222,0;-7.9117,-2.3118,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-8.7118,.7448,0;-7.9395,.1095,0;-1.296,1.7673,0;-10.902,-3.5896,0;-11.8738,-.7898,0;-7.9893,-4.156,0;-7.8661,1.6676,0;

Duplicates ChEBI2538_s0;ChEBI5980

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2538_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2538_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2538_s0.sdf

Formula	C₂₅H₃₁NO₁₀
MW	505.52
InChIKey	BCYNGTTVQNJTCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.17
logP	-0.3567
PSA	158.38
MR	127.31
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.23354
PM7_Total_Energy_ev	-6627.039
PM7_Electronic_Energy_ev	-61619.78886
PM7_Dipole_Debye	5.57003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	469.24
PM7_COSMO_Volue_cubic_ang	573.6
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.405
PM7_Electronigativity_ev	4.405
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.2700076041179225
OPENEYE_Name	(1~{R},15~{S},16~{R},17~{R})-4-hydroxy-5-methoxy-15-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-16-vinyl-14-oxa-10-azatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-2,4,6,12-tetraen-11-one
SMILES	c1c2c(cc(c1OC)O)C3CC4C(=COC(C4C=C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)N3CC2
Canonical_SMILES	C=C[C@H]1[C@@H](OC=C2[C@@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3
InChI_3D	1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1
AuxInfo	1/0/N:10,24,11,12,14,1,13,2,25,7,3,17,4,16,8,15,5,6,21,19,18,20,9,22,23,26,34,30,32,31,33,27,35,28,29,36/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s8;;d10;s3;;s12;s4s13;s8s13;s11s16;;s18;s18;s19;s17;s20;;s21;s9s14s15;d9;s7s22;s21s23;s5;s18;s19;s20;s25;s6s24;s22s23;s1;s2;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;s34;/rC:-.0106,-1.0132,0;-1.7588,.0143,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.874,.5136,0;;-5.2449,-2.9996,0;-4.3785,-2.5002,0;-3.5117,-3.0056,0;-6.0323,1.2969,0;-6.3724,.3566,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-4.3742,-1.4914,0;-5.2449,-.9818,0;-9.8196,-1.8529,0;-9.8284,-.8529,0;-8.9521,-2.3503,0;-8.9609,-.3452,0;-6.1156,-1.4914,0;-8.0845,-1.8426,0;.8796,1.4921,0;-8.3257,.4271,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.1156,-2.5002,0;-8.0845,-.8374,0;-.8652,1.5136,0;-10.41,-3.5003,0;-11.5494,-1.1703,0;-7.8206,-3.6853,0;-7.6905,1.1995,0;.8705,.4921,0;-7.1001,-1.667,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-6.3544,1.6793,0;-5.54,1.3847,0;-6.8647,.2688,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-4.8085,-1.7392,0;-4.9228,-.5994,0;-10.3126,-1.7695,0;-10.0027,-.3843,0;-9.2719,-2.7346,0;-9.2853,.0353,0;-6.2885,-1.0222,0;-7.9117,-2.3118,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-8.7118,.7448,0;-7.9395,.1095,0;-1.296,1.7673,0;-10.902,-3.5896,0;-11.8738,-.7898,0;-7.9893,-4.156,0;-7.8661,1.6676,0;
Duplicates	ChEBI2538_s0;ChEBI5980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2538_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2538_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2538_s0.sdf